return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2CH2Cl (2-chloroethyl radical)

using model chemistry: CCSD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD(T)/cc-pVTZ
 hartrees
Energy at 0K-538.136987
Energy at 298.15K-538.140606
HF Energy-537.566730
Nuclear repulsion energy94.099733
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at CCSD(T)/cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3162 3082        
2 A' 3108 3030        
3 A' 1507 1469        
4 A' 1475 1438        
5 A' 1257 1226        
6 A' 1095 1068        
7 A' 671 654        
8 A' 587 573        
9 A' 303 296        
10 A" 3273 3190        
11 A" 3171 3091        
12 A" 1267 1235        
13 A" 1066 1039        
14 A" 781 761        
15 A" 226 220        

Unscaled Zero Point Vibrational Energy (zpe) 11474.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 11184.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/cc-pVTZ
ABC
1.08640 0.19158 0.17410

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -1.469 0.809 0.000
C2 0.000 0.872 0.000
Cl3 0.707 -0.830 0.000
H4 -2.004 0.670 0.929
H5 -2.004 0.670 -0.929
H6 0.405 1.342 -0.892
H7 0.405 1.342 0.892

Atom - Atom Distances (Å)
  C1 C2 Cl3 H4 H5 H6 H7
C11.47092.72451.08101.08102.14322.1432
C21.47091.84332.21822.21821.08631.0863
Cl32.72451.84333.23463.23462.36772.3677
H41.08102.21823.23461.85863.09372.5014
H51.08102.21823.23461.85862.50143.0937
H62.14321.08632.36773.09372.50141.7830
H72.14321.08632.36772.50143.09371.7830

picture of 2-chloroethyl radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 Cl3 110.083 C1 C2 H6 113.027
C1 C2 H7 113.027 C2 C1 H4 119.966
C2 C1 H5 119.966 Cl3 C2 H6 104.880
Cl3 C2 H7 104.880 H4 C1 H5 118.561
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability